GENERAL INFO

Title: 000241278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -820.798440642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4857 4.8160 0.0041 7.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0467 -98.8079 -103.7091 -14.2841 -0.0076 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -820.798438305 Eh
Zero-point correction 0.253540 Eh
Thermal correction to Energy 0.268443 Eh
Thermal correction to Enthalpy 0.269387 Eh
Thermal correction to Gibbs Free Energy 0.211662 Eh
Sum of electronic and zero-point Energies -820.544899 Eh
Sum of electronic and thermal Energies -820.529996 Eh
Sum of electronic and thermal Enthalpies -820.529051 Eh
Sum of electronic and thermal Free Energies -820.586776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4553 4.8504 0.0022 7.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4383 -98.5515 -103.7091 -14.7190 -0.0042 -0.0020

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